N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 328819
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)c2c(cc([nH]2)C)C)CCC1
• Canonical SMILES: Cc1cc(c([nH]1)C(=O)NC1CCCN(C1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C19H22N4OS/c1-12-10-13(2)20-17(12)18(24)21-14-6-5-9-23(11-14)19-22-15-7-3-4-8-16(15)25-19/h3-4,7-8,10,14,20H,5-6,9,11H2,1-2H3,(H,21,24)
• InChIKey: UFQDIHOQJTUVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.097927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9597766
• LogD (pH = 7.4): 3.9602296
• Log P: 3.9602354
• Molar Refractivity: 101.1331 cm^3
• Polarizability: 38.892403 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.1
• LOG S: -6.38
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3